Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles

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Plasmonic nanoparticles in the quantum regime exhibit characteristic optical properties that cannot be described by classical theories. Time-dependent density functional theory (TDDFT) is rising as a versatile tool for study on such systems, but its application has been limited to very small clusters due to rapidly growing computational costs. We propose an atomistic dipole-interaction-model for quantum plasmon simulations as a practical alternative. Namely the atomic dipole approximation represents induced dipoles with atomic polarizabilities obtained from TDDFT without empirical parameters. It showed very good agreement with TDDFT for plasmonic spectra of small silver clusters at much lower computational cost, though it is not appropriate for molecular-like excitations. It could also reproduce the plasmonic band shift experimentally observed in sub-10 nm silver particles.
Publisher
NATURE PUBLISHING GROUP
Issue Date
2017-11
Language
English
Article Type
Article
Keywords

GOLD NANOPARTICLES; OPTICAL-RESPONSE; APPROXIMATION; RESONANCE; SILVER; 1ST-PRINCIPLES; SPECTROSCOPY; NANOCLUSTERS; PARTICLES

Citation

SCIENTIFIC REPORTS, v.7

ISSN
2045-2322
DOI
10.1038/s41598-017-16053-6
URI
http://hdl.handle.net/10203/228516
Appears in Collection
CH-Journal Papers(저널논문)
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